Compound Detail
CHEMBL5087697
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O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[C@@H](O)C3)cc2)C1)N1CCC(F)(F)CC1
Basic Information
| ChEMBL ID | CHEMBL5087697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEFQTZUERZKASU-IAGOWNOFSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
1.10
ALogP
6
HBA
1
HBD
115.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.17 | 7.04 | 67.5 | 2 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.87 | 6.775 | 135.1 | 2 |
| BXPC-3 CHEMBL614530 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4367 | hr | Mus musculus |
| T1/2 | 0.5167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 67.5 | nM | 7.17 | Inhibition of oxidative phosphorylation complex I in human MIA PaCa-2 cells asse... | 35167303 |
| Unchecked | IC50 | = | 123.3 | nM | 6.91 | Inhibition of oxidative phosphorylation in human MIA PaCa-2 cells assessed as re... | 35167303 |
| MIA PaCa-2 | IC50 | = | 135.1 | nM | 6.87 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 35167303 |
| MIA PaCa-2 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 35167303 |
| BXPC-3 | IC50 | = | 330.0 | nM | 6.48 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... | 35167303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35167303 | 10.1021/acs.jmedchem.1c01934 | ADMET | 4 |
| 35167303 | 10.1021/acs.jmedchem.1c01934 | MIA PaCa-2 | 3 |
| 35167303 | 10.1021/acs.jmedchem.1c01934 | Unchecked | 3 |
| 35167303 | 10.1021/acs.jmedchem.1c01934 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine